[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone

C22H26N6O — CID 137343800

IUPAC[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CC2CN(Cc3cnc[nH]3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C22H26N6O/c29-21(18-8-25-26-9-18)28-12-19-11-27(13-20-10-23-16-24-20)14-22(19,15-28)7-6-17-4-2-1-3-5-17/h1-5,8-10,16,19H,6-7,11-15H2,(H,23,24)(H,25,26)
InChIKeyUDSGVCMXKKGPKG-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.34
Rot. Bonds6

About [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone

[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 137343800) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID137343800
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CC2CN(Cc3cnc[nH]3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C22H26N6O/c29-21(18-8-25-26-9-18)28-12-19-11-27(13-20-10-23-16-24-20)14-22(19,15-28)7-6-17-4-2-1-3-5-17/h1-5,8-10,16,19H,6-7,11-15H2,(H,23,24)(H,25,26)
InChIKeyUDSGVCMXKKGPKG-UHFFFAOYSA-N
XLogP2.34
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone with MolForge

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Related Compounds

formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine
CID 154924109
2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166619486
1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
CID 138384710
[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 138383245
[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone
CID 171321538
(5-ethyl-1H-pyrazol-4-yl)-[2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 137339135
2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137337712
1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 164690901
2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 138382100
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
[(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid
CID 171322563
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone (CID 137343800) is [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CC2CN(Cc3cnc[nH]3)CC2(CCc2ccccc2)C1.
What is the InChIKey of [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is UDSGVCMXKKGPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c29-21(18-8-25-26-9-18)28-12-19-11-27(13-20-10-23-16-24-20)14-22(19,15-28)7-6-17-4-2-1-3-5-17/h1-5,8-10,16,19H,6-7,11-15H2,(H,23,24)(H,25,26).
What are the key properties of [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone?
[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 390.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 137343800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).